tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

C72H66N8O6 — CID 44576839

IUPACtert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C72H66N8O6/c1-71(2,3)85-69(83)79-61(43-45-19-11-7-12-20-45)67(81)73-51-31-27-49(28-32-51)65-57-39-37-55(76-57)63(47-23-15-9-16-24-47)53-35-36-54(75-53)64(48-25-17-10-18-26-48)56-38-40-58(77-56)66(60-42-41-59(65)78-60)50-29-33-52(34-30-50)74-68(82)62(44-46-21-13-8-14-22-46)80-70(84)86-72(4,5)6/h7-42,61-62,76-77H,43-44H2,1-6H3,(H,73,81)(H,74,82)(H,79,83)(H,80,84)/b63-53-,63-55-,64-54-,64-56-,65-57-,65-59-,66-58-,66-60-/t61-,62-/m0/s1
InChIKeyZGIKAOSJRYQCRA-HHTRICQFSA-N
MW1139.37 g/mol
LogP15.47
Rot. Bonds14

About tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 44576839) has the molecular formula C72H66N8O6 and a molecular weight of 1139.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID44576839
Molecular FormulaC72H66N8O6
Molecular Weight1139.37 g/mol
Exact Mass1138.51
IUPAC Nametert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C72H66N8O6/c1-71(2,3)85-69(83)79-61(43-45-19-11-7-12-20-45)67(81)73-51-31-27-49(28-32-51)65-57-39-37-55(76-57)63(47-23-15-9-16-24-47)53-35-36-54(75-53)64(48-25-17-10-18-26-48)56-38-40-58(77-56)66(60-42-41-59(65)78-60)50-29-33-52(34-30-50)74-68(82)62(44-46-21-13-8-14-22-46)80-70(84)86-72(4,5)6/h7-42,61-62,76-77H,43-44H2,1-6H3,(H,73,81)(H,74,82)(H,79,83)(H,80,84)/b63-53-,63-55-,64-54-,64-56-,65-57-,65-59-,66-58-,66-60-/t61-,62-/m0/s1
InChIKeyZGIKAOSJRYQCRA-HHTRICQFSA-N
XLogP15.47
TPSA192.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.37
LogP ≤ 515.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 44576839) is tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2c3nc(c(-c4ccc(NC(=O)[C@H](Cc5ccccc5)NC(=O)OC(C)(C)C)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ZGIKAOSJRYQCRA-HHTRICQFSA-N. The full InChI is InChI=1S/C72H66N8O6/c1-71(2,3)85-69(83)79-61(43-45-19-11-7-12-20-45)67(81)73-51-31-27-49(28-32-51)65-57-39-37-55(76-57)63(47-23-15-9-16-24-47)53-35-36-54(75-53)64(48-25-17-10-18-26-48)56-38-40-58(77-56)66(60-42-41-59(65)78-60)50-29-33-52(34-30-50)74-68(82)62(44-46-21-13-8-14-22-46)80-70(84)86-72(4,5)6/h7-42,61-62,76-77H,43-44H2,1-6H3,(H,73,81)(H,74,82)(H,79,83)(H,80,84)/b63-53-,63-55-,64-54-,64-56-,65-57-,65-59-,66-58-,66-60-/t61-,62-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 1139.37 g/mol, XLogP of 15.47, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[10-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]phenyl]-15,20-diphenyl-21,23-dihydroporphyrin-5-yl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 44576839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).